dipentadecan-8-yl 5-methylsulfonyloxynonanedioate

C40H78O7S — CID 166055336

IUPACdipentadecan-8-yl 5-methylsulfonyloxynonanedioate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C40H78O7S/c1-6-10-14-18-22-28-36(29-23-19-15-11-7-2)45-39(41)34-26-32-38(47-48(5,43)44)33-27-35-40(42)46-37(30-24-20-16-12-8-3)31-25-21-17-13-9-4/h36-38H,6-35H2,1-5H3
InChIKeyBTPAKOMMHORYJF-UHFFFAOYSA-N
MW703.12 g/mol
LogP11.94
Rot. Bonds36

About dipentadecan-8-yl 5-methylsulfonyloxynonanedioate

dipentadecan-8-yl 5-methylsulfonyloxynonanedioate (PubChem CID 166055336) has the molecular formula C40H78O7S and a molecular weight of 703.12 g/mol. Its IUPAC name is dipentadecan-8-yl 5-methylsulfonyloxynonanedioate.

Molecular Properties

Compound Namedipentadecan-8-yl 5-methylsulfonyloxynonanedioate
PubChem CID166055336
Molecular FormulaC40H78O7S
Molecular Weight703.12 g/mol
Exact Mass702.55
IUPAC Namedipentadecan-8-yl 5-methylsulfonyloxynonanedioate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C40H78O7S/c1-6-10-14-18-22-28-36(29-23-19-15-11-7-2)45-39(41)34-26-32-38(47-48(5,43)44)33-27-35-40(42)46-37(30-24-20-16-12-8-3)31-25-21-17-13-9-4/h36-38H,6-35H2,1-5H3
InChIKeyBTPAKOMMHORYJF-UHFFFAOYSA-N
XLogP11.94
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.12
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
heptatriacontan-19-yl methanesulfonate
CID 59202246
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
pentadecan-8-yl butanoate
CID 164875629
nonan-5-yl octanoate
CID 175395766
5-octadecanoyloxyhexadecanoic acid
CID 126457344
(5S)-5-hexadecanoyloxyoctadecanoic acid
CID 124641662

Frequently Asked Questions

What is the IUPAC name of dipentadecan-8-yl 5-methylsulfonyloxynonanedioate?
The IUPAC name of dipentadecan-8-yl 5-methylsulfonyloxynonanedioate (CID 166055336) is dipentadecan-8-yl 5-methylsulfonyloxynonanedioate.
What is the SMILES notation for dipentadecan-8-yl 5-methylsulfonyloxynonanedioate?
The canonical SMILES for dipentadecan-8-yl 5-methylsulfonyloxynonanedioate is CCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)OS(C)(=O)=O.
What is the InChIKey of dipentadecan-8-yl 5-methylsulfonyloxynonanedioate?
The InChIKey is BTPAKOMMHORYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7S/c1-6-10-14-18-22-28-36(29-23-19-15-11-7-2)45-39(41)34-26-32-38(47-48(5,43)44)33-27-35-40(42)46-37(30-24-20-16-12-8-3)31-25-21-17-13-9-4/h36-38H,6-35H2,1-5H3.
What are the key properties of dipentadecan-8-yl 5-methylsulfonyloxynonanedioate?
dipentadecan-8-yl 5-methylsulfonyloxynonanedioate has a molecular weight of 703.12 g/mol, XLogP of 11.94, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipentadecan-8-yl 5-methylsulfonyloxynonanedioate is sourced from PubChem (CID 166055336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).